#------------------------------------------------------------------------------
#$Date: 2025-07-10 14:18:13 +0300 (Thu, 10 Jul 2025) $
#$Revision: 301209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/23/1572344.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572344
loop_
_publ_author_name
'Li, Anquan'
'Du, Zhenglin'
'Zhang, Shilong'
'Xie, Jialin'
'Li, Xia'
'Chen, Qing'
'Tang, Yisong'
'Chen, Jiawen'
'Zhu, Kelong'
_publ_section_title
;
 A compact chemically driven [2]catenane rotary motor operated through
 alternate pumping and discharging.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              14721
_journal_page_last               14725
_journal_paper_doi               10.1039/d4sc04292a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'B F4, C18 H36 O6, C28 H33 N2 O'
_chemical_formula_sum            'C46 H69 B F4 N2 O7'
_chemical_formula_weight         848.84
_chemical_name_systematic        LAQ-X
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-04-19 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.342(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6885(6)
_cell_length_b                   16.4051(11)
_cell_length_c                   29.993(2)
_cell_measurement_reflns_used    8591
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.40
_cell_volume                     4737.9(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43774
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.115
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7409
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1360 before and 0.0857 after correction.
The Ratio of minimum to maximum transmission is 0.9001.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         10861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1023P)²+4.1366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6439
_reflns_number_total             10861
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04292a2.cif
_cod_data_source_block           1a_24C6
_cod_depositor_comments
;
Adding full bibliography for 1572343--1572344.cif.

2025-07-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C184 H276 B4 F16 N8 O28'
_cod_original_formula_weight         3395.35
_cod_original_formula_moiety         '4(B F4), 4(C18 H36 O6), 4(C28 H33 N2 O)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        4738.0(6)
_cod_database_code               1572344
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B), C00W(H00C,H00E), C00Z(H00F,H00G), C01A(H01V,H01W), C01B(H01X,
 H01Y), C01D(H01Z,H), C01E(H01,HA), C01F(H0AA,HB), C01H(H1AA,HC), C01L(H2AA,HD),
  C011(H3AA,HE), C012(H4AA,HF), C013(H5AA,HG), C014(H6AA,HH), C015(H7AA,HI),
 C016(H8AA,HJ), C018(H9AA,HK), C019(H0BA,HL)
2.b Aromatic/amide H refined with riding coordinates:
 N004(H004), N006(H006), C00D(H00D), C00I(H00I), C00K(H00K), C00L(H00L),
 C00M(H00M), C00P(H00P), C00S(H00S), C00T(H00T), C00X(H00X)
2.c Idealised Me refined as rotating group:
 C01C(H01A,H01B,H01C), C01G(H01D,H01E,H01F), C01J(H01G,H01H,H01I), C01K(H01J,
 H01K,H01L), C01M(H01M,H01N,H01O), C01N(H01P,H01Q,H01R), C010(H01S,H01T,H01U)
2.d Idealised tetrahedral OH refined as rotating group:
 O009(H009)
;
_olex2_submission_original_sample_id LAQ-X
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F00A F 0.0019(3) -0.16753(15) 0.38133(10) 0.0955(9) Uani 1 1 d . . . . .
F00O F 0.1817(3) -0.09220(18) 0.36688(13) 0.1134(12) Uani 1 1 d . . . . .
F01I F 0.0161(5) -0.0310(2) 0.39613(19) 0.1662(19) Uani 1 1 d . . . . .
F017 F -0.0291(5) -0.0718(3) 0.33064(17) 0.203(3) Uani 1 1 d . . . . .
B01O B 0.0442(6) -0.0938(3) 0.3657(2) 0.0823(18) Uani 1 1 d . . . . .
O001 O 0.5596(2) 0.38875(12) 0.27585(7) 0.0394(5) Uani 1 1 d . . . . .
O002 O 0.3169(2) 0.12403(14) 0.45764(7) 0.0431(5) Uani 1 1 d . . . . .
O003 O 0.7497(2) 0.26521(13) 0.30719(8) 0.0456(5) Uani 1 1 d . . . . .
O005 O 0.5533(2) 0.04697(13) 0.43259(8) 0.0473(6) Uani 1 1 d . . . . .
O007 O 0.1846(2) 0.27349(15) 0.44596(8) 0.0514(6) Uani 1 1 d . . . . .
O008 O 0.6667(2) 0.12300(15) 0.35375(9) 0.0567(7) Uani 1 1 d . . . . .
C00U C 0.2850(3) 0.4690(2) 0.29102(12) 0.0460(8) Uani 1 1 d . . . . .
H00A H 0.302227 0.526526 0.286688 0.055 Uiso 1 1 calc R . . . .
H00B H 0.344605 0.451031 0.317293 0.055 Uiso 1 1 calc R . . . .
C00W C 0.6999(3) 0.3876(2) 0.26560(12) 0.0490(8) Uani 1 1 d . . . . .
H00C H 0.731579 0.442864 0.261520 0.059 Uiso 1 1 calc R . . . .
H00E H 0.705520 0.357915 0.237877 0.059 Uiso 1 1 calc R . . . .
C00Z C 0.1395(4) 0.3836(2) 0.39446(12) 0.0496(8) Uani 1 1 d . . . . .
H00F H 0.040357 0.373069 0.391394 0.059 Uiso 1 1 calc R . . . .
H00G H 0.179730 0.350559 0.372384 0.059 Uiso 1 1 calc R . . . .
C01A C 0.2007(4) 0.3580(2) 0.44050(12) 0.0538(9) Uani 1 1 d . . . . .
H01V H 0.298573 0.371861 0.444734 0.065 Uiso 1 1 calc R . . . .
H01W H 0.154736 0.386849 0.462913 0.065 Uiso 1 1 calc R . . . .
C01B C 0.8337(3) 0.2263(2) 0.34302(14) 0.0576(10) Uani 1 1 d . . . . .
H01X H 0.815060 0.249868 0.371402 0.069 Uiso 1 1 calc R . . . .
H01Y H 0.931014 0.234806 0.339617 0.069 Uiso 1 1 calc R . . . .
C01D C 0.2353(4) 0.1556(3) 0.48986(12) 0.0616(11) Uani 1 1 d . . . . .
H01Z H 0.269834 0.135770 0.519471 0.074 Uiso 1 1 calc R . . . .
H H 0.139744 0.137784 0.483145 0.074 Uiso 1 1 calc R . . . .
C01E C 0.8029(4) 0.1366(2) 0.34296(15) 0.0625(11) Uani 1 1 d . . . . .
H01 H 0.812729 0.114016 0.313576 0.075 Uiso 1 1 calc R . . . .
HA H 0.868825 0.109280 0.364692 0.075 Uiso 1 1 calc R . . . .
C01F C 0.2421(4) 0.2453(3) 0.48890(11) 0.0613(11) Uani 1 1 d . . . . .
H0AA H 0.190523 0.267844 0.511939 0.074 Uiso 1 1 calc R . . . .
HB H 0.337938 0.262946 0.494822 0.074 Uiso 1 1 calc R . . . .
C01H C 0.6574(4) 0.0144(2) 0.40631(14) 0.0588(10) Uani 1 1 d . . . . .
H1AA H 0.748410 0.032199 0.419426 0.071 Uiso 1 1 calc R . . . .
HC H 0.655373 -0.044684 0.407833 0.071 Uiso 1 1 calc R . . . .
C01L C 0.6377(5) 0.0391(2) 0.35969(14) 0.0644(11) Uani 1 1 d . . . . .
H2AA H 0.697847 0.006766 0.342855 0.077 Uiso 1 1 calc R . . . .
HD H 0.542452 0.028116 0.347632 0.077 Uiso 1 1 calc R . . . .
C011 C 0.1633(3) 0.4722(2) 0.38465(13) 0.0525(9) Uani 1 1 d . . . . .
H3AA H 0.262243 0.481621 0.385083 0.063 Uiso 1 1 calc R . . . .
HE H 0.130635 0.504991 0.408295 0.063 Uiso 1 1 calc R . . . .
C012 C 0.7905(3) 0.3475(2) 0.30289(13) 0.0512(9) Uani 1 1 d . . . . .
H4AA H 0.886587 0.349783 0.296708 0.061 Uiso 1 1 calc R . . . .
HF H 0.782898 0.376319 0.330768 0.061 Uiso 1 1 calc R . . . .
C013 C 0.1342(3) 0.4570(2) 0.29896(12) 0.0507(9) Uani 1 1 d . . . . .
H5AA H 0.075606 0.475709 0.272633 0.061 Uiso 1 1 calc R . . . .
HG H 0.117333 0.399090 0.302152 0.061 Uiso 1 1 calc R . . . .
C014 C 0.4708(4) 0.4289(2) 0.24119(11) 0.0493(8) Uani 1 1 d . . . . .
H6AA H 0.481753 0.404075 0.212430 0.059 Uiso 1 1 calc R . . . .
HH H 0.496777 0.485864 0.239787 0.059 Uiso 1 1 calc R . . . .
C015 C 0.3350(4) 0.0374(2) 0.46096(13) 0.0527(9) Uani 1 1 d . . . . .
H7AA H 0.245179 0.010685 0.456668 0.063 Uiso 1 1 calc R . . . .
HI H 0.379083 0.023350 0.490582 0.063 Uiso 1 1 calc R . . . .
C016 C 0.3204(4) 0.4222(2) 0.25063(11) 0.0476(8) Uani 1 1 d . . . . .
H8AA H 0.261353 0.441375 0.224512 0.057 Uiso 1 1 calc R . . . .
HJ H 0.298862 0.365108 0.254777 0.057 Uiso 1 1 calc R . . . .
C018 C 0.0907(4) 0.5005(2) 0.33969(14) 0.0589(10) Uani 1 1 d . . . . .
H9AA H -0.008626 0.493455 0.340017 0.071 Uiso 1 1 calc R . . . .
HK H 0.107985 0.558359 0.336544 0.071 Uiso 1 1 calc R . . . .
C019 C 0.4226(4) 0.0088(2) 0.42629(13) 0.0532(9) Uani 1 1 d . . . . .
H0BA H 0.434229 -0.049856 0.428437 0.064 Uiso 1 1 calc R . . . .
HL H 0.377315 0.021538 0.396644 0.064 Uiso 1 1 calc R . . . .
O009 O 0.2672(3) 0.30614(17) 0.10663(8) 0.0671(8) Uani 1 1 d . . . . .
H009 H 0.191427 0.322013 0.112909 0.101 Uiso 1 1 calc GR . . . .
N004 N 0.3576(2) 0.19275(13) 0.37522(7) 0.0275(5) Uani 1 1 d . . . . .
H004 H 0.344951 0.178676 0.402084 0.033 Uiso 1 1 calc R . . . .
N006 N 0.4401(2) 0.25381(13) 0.31962(7) 0.0272(5) Uani 1 1 d . . . . .
H006 H 0.488227 0.286265 0.304948 0.033 Uiso 1 1 calc R . . . .
C00B C 0.4491(3) 0.24790(15) 0.36446(9) 0.0261(5) Uani 1 1 d . . . . .
C00C C 0.5399(3) 0.29525(15) 0.39700(9) 0.0266(6) Uani 1 1 d . . . . .
C00D C 0.5648(3) 0.37767(16) 0.38934(9) 0.0298(6) Uani 1 1 d . . . . .
H00D H 0.527252 0.401847 0.362668 0.036 Uiso 1 1 calc R . . . .
C00E C 0.2860(3) 0.16155(16) 0.33644(9) 0.0284(6) Uani 1 1 d . . . . .
C00F C 0.3406(3) 0.19911(15) 0.30059(9) 0.0270(6) Uani 1 1 d . . . . .
C00G C 0.3591(3) 0.21299(16) 0.21726(9) 0.0334(6) Uani 1 1 d . . . . .
C00H C 0.6447(3) 0.42359(16) 0.42110(10) 0.0306(6) Uani 1 1 d . . . . .
C00I C 0.5981(3) 0.25717(16) 0.43601(9) 0.0290(6) Uani 1 1 d . . . . .
H00I H 0.580150 0.202369 0.440839 0.035 Uiso 1 1 calc R . . . .
C00J C 0.6834(3) 0.30118(16) 0.46790(9) 0.0302(6) Uani 1 1 d . . . . .
C00K C 0.1792(3) 0.10511(17) 0.33035(10) 0.0347(6) Uani 1 1 d . . . . .
H00K H 0.143754 0.079818 0.354385 0.042 Uiso 1 1 calc R . . . .
C00L C 0.7023(3) 0.38363(17) 0.45994(10) 0.0337(6) Uani 1 1 d . . . . .
H00L H 0.756132 0.413845 0.481600 0.040 Uiso 1 1 calc R . . . .
C00M C 0.2778(4) 0.24662(17) 0.18056(10) 0.0394(7) Uani 1 1 d . . . . .
H00M H 0.182128 0.250773 0.180633 0.047 Uiso 1 1 calc R . . . .
C00N C 0.2936(3) 0.18054(17) 0.25600(9) 0.0313(6) Uani 1 1 d . . . . .
C00P C 0.1287(3) 0.08875(19) 0.28647(10) 0.0400(7) Uani 1 1 d . . . . .
H00P H 0.055495 0.052249 0.280722 0.048 Uiso 1 1 calc R . . . .
C00Q C 0.6659(3) 0.51550(16) 0.41538(11) 0.0362(7) Uani 1 1 d . . . . .
C00R C 0.7556(3) 0.25676(18) 0.50907(10) 0.0350(6) Uani 1 1 d . . . . .
C00S C 0.1843(3) 0.12535(18) 0.25041(10) 0.0377(7) Uani 1 1 d . . . . .
H00S H 0.146627 0.112234 0.221432 0.045 Uiso 1 1 calc R . . . .
C00T C 0.5023(3) 0.20642(18) 0.21680(11) 0.0390(7) Uani 1 1 d . . . . .
H00T H 0.556249 0.184697 0.241541 0.047 Uiso 1 1 calc R . . . .
C00V C 0.5658(4) 0.2320(2) 0.17968(12) 0.0485(8) Uani 1 1 d . . . . .
C00X C 0.4829(4) 0.26626(19) 0.14378(12) 0.0529(9) Uani 1 1 d . . . . .
H00X H 0.523870 0.284540 0.119015 0.063 Uiso 1 1 calc R . . . .
C00Y C 0.3406(4) 0.27380(19) 0.14397(10) 0.0461(8) Uani 1 1 d . . . . .
C01C C 0.5761(4) 0.5604(2) 0.44578(15) 0.0583(10) Uani 1 1 d . . . . .
H01A H 0.480066 0.548251 0.436845 0.087 Uiso 1 1 calc GR . . . .
H01B H 0.590962 0.618046 0.443452 0.087 Uiso 1 1 calc GR . . . .
H01C H 0.600375 0.543354 0.476250 0.087 Uiso 1 1 calc GR . . . .
C01G C 0.6490(4) 0.2156(3) 0.53477(12) 0.0619(11) Uani 1 1 d . . . . .
H01D H 0.588980 0.256007 0.545429 0.093 Uiso 1 1 calc GR . . . .
H01E H 0.695489 0.186371 0.559808 0.093 Uiso 1 1 calc GR . . . .
H01F H 0.594935 0.178200 0.515358 0.093 Uiso 1 1 calc GR . . . .
C01J C 0.8507(4) 0.1919(3) 0.49297(13) 0.0665(12) Uani 1 1 d . . . . .
H01G H 0.796068 0.152078 0.475460 0.100 Uiso 1 1 calc GR . . . .
H01H H 0.901256 0.165856 0.518388 0.100 Uiso 1 1 calc GR . . . .
H01I H 0.914775 0.216883 0.474892 0.100 Uiso 1 1 calc GR . . . .
C01K C 0.6260(5) 0.5428(2) 0.36688(13) 0.0652(12) Uani 1 1 d . . . . .
H01J H 0.676282 0.511011 0.347196 0.098 Uiso 1 1 calc GR . . . .
H01K H 0.648710 0.599413 0.363977 0.098 Uiso 1 1 calc GR . . . .
H01L H 0.528118 0.535224 0.359052 0.098 Uiso 1 1 calc GR . . . .
C01M C 0.8418(6) 0.3140(3) 0.54101(16) 0.0893(17) Uani 1 1 d . . . . .
H01M H 0.909776 0.340980 0.525264 0.134 Uiso 1 1 calc GR . . . .
H01N H 0.887924 0.283144 0.565496 0.134 Uiso 1 1 calc GR . . . .
H01O H 0.782186 0.353784 0.552412 0.134 Uiso 1 1 calc GR . . . .
C01N C 0.7186(4) 0.2203(3) 0.17811(16) 0.0724(13) Uani 1 1 d . . . . .
H01P H 0.761863 0.206876 0.207539 0.109 Uiso 1 1 calc GR . . . .
H01Q H 0.758318 0.269685 0.168037 0.109 Uiso 1 1 calc GR . . . .
H01R H 0.733414 0.176824 0.157756 0.109 Uiso 1 1 calc GR . . . .
C010 C 0.8176(3) 0.5384(2) 0.42858(14) 0.0522(9) Uani 1 1 d . . . . .
H01S H 0.842545 0.526296 0.459740 0.078 Uiso 1 1 calc GR . . . .
H01T H 0.829955 0.595615 0.423541 0.078 Uiso 1 1 calc GR . . . .
H01U H 0.875669 0.507765 0.410762 0.078 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F00A B01O F01I 109.5(6) . . ?
F00O B01O F00A 110.1(4) . . ?
F00O B01O F01I 103.3(4) . . ?
F017 B01O F00A 112.1(4) . . ?
F017 B01O F00O 119.2(6) . . ?
F017 B01O F01I 101.5(5) . . ?
C00W O001 C014 111.1(2) . . ?
C01D O002 C015 112.9(3) . . ?
C012 O003 C01B 110.7(3) . . ?
C019 O005 C01H 115.6(3) . . ?
C01A O007 C01F 112.9(3) . . ?
C01E O008 C01L 112.6(3) . . ?
C016 C00U C013 111.6(3) . . ?
O001 C00W C012 109.8(3) . . ?
C01A C00Z C011 113.4(3) . . ?
O007 C01A C00Z 110.2(3) . . ?
O003 C01B C01E 110.0(3) . . ?
O002 C01D C01F 108.8(3) . . ?
O008 C01E C01B 110.2(3) . . ?
O007 C01F C01D 109.2(3) . . ?
C01L C01H O005 113.3(3) . . ?
O008 C01L C01H 112.7(3) . . ?
C00Z C011 C018 113.7(3) . . ?
O003 C012 C00W 109.9(3) . . ?
C018 C013 C00U 115.1(3) . . ?
O001 C014 C016 110.0(3) . . ?
O002 C015 C019 109.8(3) . . ?
C00U C016 C014 114.9(3) . . ?
C013 C018 C011 115.3(3) . . ?
O005 C019 C015 109.9(3) . . ?
C00B N004 C00E 109.4(2) . . ?
C00B N006 C00F 109.3(2) . . ?
N004 C00B N006 108.7(2) . . ?
N004 C00B C00C 124.5(2) . . ?
N006 C00B C00C 126.7(2) . . ?
C00D C00C C00B 120.4(2) . . ?
C00I C00C C00B 118.8(2) . . ?
C00I C00C C00D 120.8(2) . . ?
C00H C00D C00C 120.5(2) . . ?
N004 C00E C00F 106.7(2) . . ?
N004 C00E C00K 130.9(3) . . ?
C00K C00E C00F 122.4(3) . . ?
N006 C00F C00E 105.9(2) . . ?
N006 C00F C00N 132.1(2) . . ?
C00E C00F C00N 122.0(2) . . ?
C00M C00G C00N 120.4(3) . . ?
C00T C00G C00M 119.9(3) . . ?
C00T C00G C00N 119.6(3) . . ?
C00D C00H C00L 117.4(2) . . ?
C00D C00H C00Q 122.0(2) . . ?
C00L C00H C00Q 120.5(2) . . ?
C00C C00I C00J 119.9(2) . . ?
C00I C00J C00R 119.3(2) . . ?
C00L C00J C00I 117.8(3) . . ?
C00L C00J C00R 122.9(2) . . ?
C00P C00K C00E 115.9(3) . . ?
C00J C00L C00H 123.5(3) . . ?
C00Y C00M C00G 119.5(3) . . ?
C00F C00N C00G 123.3(2) . . ?
C00S C00N C00F 114.9(3) . . ?
C00S C00N C00G 121.7(3) . . ?
C00K C00P C00S 122.0(3) . . ?
C01C C00Q C00H 108.5(3) . . ?
C01C C00Q C01K 109.1(3) . . ?
C01C C00Q C010 108.9(3) . . ?
C01K C00Q C00H 111.8(2) . . ?
C010 C00Q C00H 110.5(2) . . ?
C010 C00Q C01K 108.0(3) . . ?
C01G C00R C00J 110.2(2) . . ?
C01G C00R C01J 108.7(3) . . ?
C01G C00R C01M 108.2(3) . . ?
C01J C00R C00J 108.4(3) . . ?
C01J C00R C01M 108.7(3) . . ?
C01M C00R C00J 112.5(3) . . ?
C00N C00S C00P 122.7(3) . . ?
C00G C00T C00V 120.8(3) . . ?
C00T C00V C01N 120.7(4) . . ?
C00X C00V C00T 118.2(3) . . ?
C00X C00V C01N 121.1(3) . . ?
C00Y C00X C00V 121.6(3) . . ?
O009 C00Y C00M 122.7(3) . . ?
O009 C00Y C00X 117.4(3) . . ?
C00X C00Y C00M 119.9(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F00A B01O 1.375(6) . ?
F00O B01O 1.329(6) . ?
F01I B01O 1.422(8) . ?
F017 B01O 1.255(6) . ?
O001 C00W 1.426(4) . ?
O001 C014 1.434(4) . ?
O002 C01D 1.413(4) . ?
O002 C015 1.434(4) . ?
O003 C01B 1.426(4) . ?
O003 C012 1.417(4) . ?
O005 C01H 1.449(4) . ?
O005 C019 1.407(4) . ?
O007 C01A 1.406(4) . ?
O007 C01F 1.423(4) . ?
O008 C01E 1.412(4) . ?
O008 C01L 1.420(4) . ?
C00U C013 1.519(4) . ?
C00U C016 1.506(5) . ?
C00W C012 1.495(5) . ?
C00Z C01A 1.501(5) . ?
C00Z C011 1.507(5) . ?
C01B C01E 1.501(5) . ?
C01D C01F 1.473(6) . ?
C01H C01L 1.448(5) . ?
C011 C018 1.523(5) . ?
C013 C018 1.515(5) . ?
C014 C016 1.520(5) . ?
C015 C019 1.489(5) . ?
O009 C00Y 1.366(4) . ?
N004 C00B 1.331(3) . ?
N004 C00E 1.385(3) . ?
N006 C00B 1.342(3) . ?
N006 C00F 1.392(3) . ?
C00B C00C 1.463(4) . ?
C00C C00D 1.397(4) . ?
C00C C00I 1.390(4) . ?
C00D C00H 1.383(4) . ?
C00E C00F 1.393(4) . ?
C00E C00K 1.386(4) . ?
C00F C00N 1.398(4) . ?
C00G C00M 1.395(4) . ?
C00G C00N 1.483(4) . ?
C00G C00T 1.393(4) . ?
C00H C00L 1.398(4) . ?
C00H C00Q 1.534(4) . ?
C00I C00J 1.394(4) . ?
C00J C00L 1.389(4) . ?
C00J C00R 1.535(4) . ?
C00K C00P 1.379(4) . ?
C00M C00Y 1.386(4) . ?
C00N C00S 1.389(4) . ?
C00P C00S 1.396(4) . ?
C00Q C01C 1.519(5) . ?
C00Q C01K 1.530(5) . ?
C00Q C010 1.526(4) . ?
C00R C01G 1.514(5) . ?
C00R C01J 1.520(5) . ?
C00R C01M 1.523(5) . ?
C00T C00V 1.395(4) . ?
C00V C00X 1.389(5) . ?
C00V C01N 1.498(5) . ?
C00X C00Y 1.384(5) . ?
